ChemSpider 2D Image | N-[4-(2-Cyclohexylethoxy)phenyl]-3,3-dimethylbutanamide | C20H31NO2

N-[4-(2-Cyclohexylethoxy)phenyl]-3,3-dimethylbutanamide

  • Molecular FormulaC20H31NO2
  • Average mass317.466 Da
  • Monoisotopic mass317.235474 Da
  • ChemSpider ID20710250

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Butanamide, N-[4-(2-cyclohexylethoxy)phenyl]-3,3-dimethyl- [ACD/Index Name]
N-[4-(2-Cyclohexylethoxy)phenyl]-3,3-dimethylbutanamid [German] [ACD/IUPAC Name]
N-[4-(2-Cyclohexylethoxy)phenyl]-3,3-dimethylbutanamide [ACD/IUPAC Name]
N-[4-(2-Cyclohexyléthoxy)phényl]-3,3-diméthylbutanamide [French] [ACD/IUPAC Name]
904627-83-4 [RN]
MFCD08728001

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 480.1±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.5±3.0 kJ/mol
    Flash Point: 244.2±24.0 °C
    Index of Refraction: 1.528
    Molar Refractivity: 96.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 5.98
    ACD/LogD (pH 5.5): 5.67
    ACD/BCF (pH 5.5): 11972.91
    ACD/KOC (pH 5.5): 28890.62
    ACD/LogD (pH 7.4): 5.67
    ACD/BCF (pH 7.4): 11973.58
    ACD/KOC (pH 7.4): 28892.23
    Polar Surface Area: 38 Å2
    Polarizability: 38.1±0.5 10-24cm3
    Surface Tension: 38.1±3.0 dyne/cm
    Molar Volume: 311.6±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-008  (Modified Grain method)
    Subcooled liquid VP: 4.69E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.04154
       log Kow used: 6.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16706 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.63E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.006E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.29  (KowWin est)
  Log Kaw used:  -6.829  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.119
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7545
   Biowin2 (Non-Linear Model)     :   0.8477
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1731  (months      )
   Biowin4 (Primary Survey Model) :   3.5188  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4506
   Biowin6 (MITI Non-Linear Model):   0.2402
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9911
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.25E-005 Pa (4.69E-007 mm Hg)
  Log Koa (Koawin est  ): 13.119
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.048 
       Octanol/air (Koa) model:  3.23 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.634 
       Mackay model           :  0.793 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.3166 E-12 cm3/molecule-sec
      Half-Life =     0.312 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.740 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.714 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.582E+004
      Log Koc:  4.199 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.140 (BCF = 1.38e+004)
       log Kow used: 6.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.63E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.874E+005  hours   (1.197E+004 days)
    Half-Life from Model Lake : 3.135E+006  hours   (1.306E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.06  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.29  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0198          7.48         1000       
   Water     1.96            1.44e+003    1000       
   Soil      43.4            2.88e+003    1000       
   Sediment  54.6            1.3e+004     0          
     Persistence Time: 5.16e+003 hr

    Click to predict properties on the Chemicalize site


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